[gmx-users] Re: Question about CCl4 box!
spoel at xray.bmc.uu.se
Sun May 4 18:00:01 CEST 2003
On Sun, 2003-05-04 at 11:49, PeiQuan Chen wrote:
> Dear gmx-users：
> >OK, that looks good, experimental values reproduced within 1. If you
> >really want a shorter tau_p you probably need a larger box. Shorter
> >tau_p means smaller pressure fluctuations, but larger box fluctuations.
> >This is probably why your runs crash, because box < 2 cutoff.
> >However, if you do a run of 1 ns or so, you'll probably see that your
> >average pressure is correct, and that is what matters I'd say
> I have do a run of 5ns. But I get average pressure is not 1.0, while in the mdp file
> I set the ref_p=1.0, and I get the average pressure is 3 or so. Is it any wrong with this simuations?
No, look at the fluctuations, they are probably a few hundred.
> Sincerely yours
> PeiQuan Chen
> PeiQuan Chen Department of Chemistry, Nankai University
> WeiJin Road 94, TianJin, 300071, P.R.China
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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
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